4-[1-(2,4-dichlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol

C12H15Cl2NO3S — CID 60665717

IUPAC4-[1-(2,4-dichlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol
SMILESCC(NC1CS(=O)(=O)CC1O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H15Cl2NO3S/c1-7(9-3-2-8(13)4-10(9)14)15-11-5-19(17,18)6-12(11)16/h2-4,7,11-12,15-16H,5-6H2,1H3
InChIKeyXMTUQOXAISHZAH-UHFFFAOYSA-N
MW324.23 g/mol
LogP1.80
Rot. Bonds3

About 4-[1-(2,4-dichlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol

4-[1-(2,4-dichlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol (PubChem CID 60665717) has the molecular formula C12H15Cl2NO3S and a molecular weight of 324.23 g/mol. Its IUPAC name is 4-[1-(2,4-dichlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[1-(2,4-dichlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol
PubChem CID60665717
Molecular FormulaC12H15Cl2NO3S
Molecular Weight324.23 g/mol
Exact Mass323.01
IUPAC Name4-[1-(2,4-dichlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol
SMILESCC(NC1CS(=O)(=O)CC1O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H15Cl2NO3S/c1-7(9-3-2-8(13)4-10(9)14)15-11-5-19(17,18)6-12(11)16/h2-4,7,11-12,15-16H,5-6H2,1H3
InChIKeyXMTUQOXAISHZAH-UHFFFAOYSA-N
XLogP1.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(4-chlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol
CID 60666002
N-[1-(2,4-dichlorophenyl)ethyl]-2-methylcyclopropan-1-amine
CID 62397096
(3R,4R)-4-(2,4-dichloroanilino)-1,1-dioxothiolan-3-ol
CID 129365592
[2-[1-(2,4-dichlorophenyl)ethylamino]cyclohexyl]methanol
CID 103785005
1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 54915725
N-[1-(2,4-dichlorophenyl)ethyl]cyclooctanamine
CID 43078996
N-[1-(2,4-dichlorophenyl)ethyl]-2-methoxycyclohexan-1-amine
CID 43761470
N-[1-(2,4-dichlorophenyl)ethyl]hydroxylamine
CID 16740749
N-[1-(2,4-dichlorophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 43223321
3-[1-(2,4-dichlorophenyl)ethylamino]oxolan-2-one
CID 43823973
1,1-dioxo-4-[[(1S)-1-pyridin-3-ylethyl]amino]thiolan-3-ol
CID 81403977
(3S,4S)-4-(benzhydrylamino)-1,1-dioxothiolan-3-ol
CID 129323198

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-dichlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[1-(2,4-dichlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol (CID 60665717) is 4-[1-(2,4-dichlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[1-(2,4-dichlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[1-(2,4-dichlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol is CC(NC1CS(=O)(=O)CC1O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[1-(2,4-dichlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol?
The InChIKey is XMTUQOXAISHZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO3S/c1-7(9-3-2-8(13)4-10(9)14)15-11-5-19(17,18)6-12(11)16/h2-4,7,11-12,15-16H,5-6H2,1H3.
What are the key properties of 4-[1-(2,4-dichlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol?
4-[1-(2,4-dichlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol has a molecular weight of 324.23 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dichlorophenyl)ethylamino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 60665717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).